-
1
-
-
0042202919
-
Chemography: The art of navigating in chemical space
-
Oprea, T. I.; Gottfries, J. Chemography: the art of navigating in chemical space. J. Comb. Chem. 2001, 3, 157-166.
-
(2001)
J. Comb. Chem.
, vol.3
, pp. 157-166
-
-
Oprea, T.I.1
Gottfries, J.2
-
3
-
-
0035124369
-
Prediction of eye irritation from organic chemicals using membrane-interaction QSAR analysis
-
Kulkarni, A.; Hopfinger, A. J.; Osborne, R.; Bruner, L. H.; Thompson, E. D. Prediction of eye irritation from organic chemicals using membrane-interaction QSAR analysis. Toxicol. Sci. 2001, 59, 335-345.
-
(2001)
Toxicol. Sci.
, vol.59
, pp. 335-345
-
-
Kulkarni, A.1
Hopfinger, A.J.2
Osborne, R.3
Bruner, L.H.4
Thompson, E.D.5
-
4
-
-
85033652155
-
-
previously Oxford Molecular Ltd., now Accelrys
-
ASP, Automated Similarity Package, previously Oxford Molecular Ltd., now Accelrys (www.accelrys.com).
-
ASP, Automated Similarity Package
-
-
-
5
-
-
0031002346
-
Application of molecular quantum similarity to QSAR
-
Fradera, X.; Amat, L.; Besalu, E.; Carbo-Dorca, R. Application of molecular quantum similarity to QSAR. Quant. Struct. -Act. Relat. 1997, 16, 25-32.
-
(1997)
Quant. Struct. -Act. Relat.
, vol.16
, pp. 25-32
-
-
Fradera, X.1
Amat, L.2
Besalu, E.3
Carbo-Dorca, R.4
-
6
-
-
0343986486
-
Simple linear QSAR models based on quantum similarity measures
-
Carbo-Dorca, A. L.; Ponec, R. Simple linear QSAR models based on quantum similarity measures. J. Med. Chem. 1999, 42, 5169-5180.
-
(1999)
J. Med. Chem.
, vol.42
, pp. 5169-5180
-
-
Carbo-Dorca, A.L.1
Ponec, R.2
-
7
-
-
84987144670
-
Quantitative measures of similarity between pharmacologically active compounds
-
Bowen-Jenkins, P. E.; Richards, W. G. Quantitative measures of similarity between pharmacologically active compounds. Intl. J. Quantum Chem. 1986, XXX, 763-768.
-
(1986)
Intl. J. Quantum Chem.
, vol.30
, pp. 763-768
-
-
Bowen-Jenkins, P.E.1
Richards, W.G.2
-
8
-
-
0027363642
-
QSAR's from similarity matrices. Techniques validation and application in the comparison of different similarity evaluation methods
-
Good, A. C.; Peterson, S. J.; Richards, W. G. QSAR's from similarity matrices. Techniques validation and application in the comparison of different similarity evaluation methods. J. Med. Chem. 1993, 36, 2929-2937.
-
(1993)
J. Med. Chem.
, vol.36
, pp. 2929-2937
-
-
Good, A.C.1
Peterson, S.J.2
Richards, W.G.3
-
9
-
-
0001471637
-
A formal comparison between molecular quantum similarity measures and indices
-
Robert, D.; Carbo-Dorca R. A formal comparison between molecular quantum similarity measures and indices. J. Chem. Inf. Comput. Sci. 1998, 38, 469-475.
-
(1998)
J. Chem. Inf. Comput. Sci.
, vol.38
, pp. 469-475
-
-
Robert, D.1
Carbo-Dorca, R.2
-
10
-
-
84983715113
-
-
Tripos Associate Inc., 1699 South Hanley Road, Suite 303, St. Louis, Missouri, 63144-2913
-
SYBYL 6.6 Tripos Associate Inc., 1699 South Hanley Road, Suite 303, St. Louis, Missouri, 63144-2913.
-
SYBYL 6.6
-
-
-
11
-
-
84988115618
-
Validation of the general purpose tripos 5.2 force field
-
Clark, M.; Cramer III, R. D.; Van Opdenbosch, N. Validation of the general purpose Tripos 5.2 Force Field. J. Comput. Chem. 1989, 10, 982-1012.
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 982-1012
-
-
Clark, M.1
Cramer R.D. III2
Van Opdenbosch, N.3
-
12
-
-
49149147973
-
Iterative partial equalization of orbital electronegativity - a rapid access to atomic charges
-
Gasteiger, J.; Marsili, M. Iterative partial equalization of orbital electronegativity - A rapid access to atomic charges. Tetrahedron 1979, 36, 3219-3288.
-
(1979)
Tetrahedron
, vol.36
, pp. 3219-3288
-
-
Gasteiger, J.1
Marsili, M.2
-
13
-
-
0001306977
-
Canonical and principal components of shape
-
Darroch, J.; Mosimann, J. E.; Canonical and principal components of shape. Biometrika 1985, 72, 241-252.
-
(1985)
Biometrika
, vol.72
, pp. 241-252
-
-
Darroch, J.1
Mosimann, J.E.2
-
14
-
-
0035470284
-
Estimation of molecular similarity based on 4D-QSAR analysis: Formalism and validation
-
Duca, J. S.; Hopfinger, A. J.; Estimation of molecular similarity based on 4D-QSAR analysis: formalism and validation. J. Chem. Inf. Comput. Sci. 2001, 41, 1367-1387.
-
(2001)
J. Chem. Inf. Comput. Sci.
, vol.41
, pp. 1367-1387
-
-
Duca, J.S.1
Hopfinger, A.J.2
-
15
-
-
0029030747
-
Molecular similarity matrixes and quantitative structure-activity relationships: A case study with methodological implications
-
Benigni, R.; Cotta-Ramusino, M.; Giorgi, F.; Gallo, G. Molecular similarity matrixes and quantitative structure-activity relationships: a case study with methodological implications. J. Med. Chem. 1995, 38, 629-635.
-
(1995)
J. Med. Chem.
, vol.38
, pp. 629-635
-
-
Benigni, R.1
Cotta-Ramusino, M.2
Giorgi, F.3
Gallo, G.4
-
16
-
-
0034609832
-
Deriving a quantitative chirality measure from molecular similarity matrices
-
Benigni, R.; Cotta-Ramusino, M.; Gallo, G.; Giorgi, F.; Giuliani, A.; Vari', M. R. Deriving a quantitative chirality measure from molecular similarity matrices. J. Med. Chem. 2000, 43, 3699-3703.
-
(2000)
J. Med. Chem.
, vol.43
, pp. 3699-3703
-
-
Benigni, R.1
Cotta-Ramusino, M.2
Gallo, G.3
Giorgi, F.4
Giuliani, A.5
Vari', M.R.6
|